Published in

Oldenbourg Verlag, Zeitschrift für Kristallographie, 11(224), p. 539-543, 2009

DOI: 10.1524/zkri.2009.1218

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Neutron powder diffraction study and DFT calculations on the structure of Zr10Sc4O26

This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Data provided by SHERPA/RoMEO

Abstract

Abstract Powder neutron diffraction was used to investigate Zr10Sc4O26, the so called γ-phase in the zirconia scandia system. This fluorite related anion deficient compound with composition MX1.86 crystallizes in space group R-3 and lattice constants a = 952.7(3) pm and c = 1745.3(4) pm. Anion vacancies are inserted on the 6c sites in R-3. The neutron data as well as the periodic density-functional calculations performed count for a divacancy model. The paired defect is more stable by 29 kJ/mol than any model with unpaired vacancies including the model with the 1/2[111]F (index F = fluorite) vacancy separation along an empty anion cube.